N-(2,4-dimethylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 657641
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H27N3OS/c1-14-3-4-17(15(2)13-14)19-18(22)21-7-5-16(6-8-21)20-9-11-23-12-10-20/h3-4,13,16H,5-12H2,1-2H3,(H,19,22)
• InChIKey: ZBQOCMVVOTYNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(2,4-dimethylphenyl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1965903
• LogD (pH = 7.4): 1.5398222
• Log P: 2.7395704
• 摩尔折射率: 100.2847 cm^3
• 极化性: 37.736588 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2